Molecule
ID:124377
General Information
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-12(16)11-4-3-10(17-11)8-14-7-9-2-1-5-13-6-9/h1-6,14H,7-8H2,(H,15,16)
InChIKey
VJKZJRSOKVCZNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CNCc1cccnc1
Isomeric Smiles
c1(oc(cc1)CNCc1cnccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7379827
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7953215
LogD (pH = 7.4)
-2.0161383
Log P
-1.7989209
Molar Refractivity
61.2863
Polarizability
23.453157
Polar Surface Area
75.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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